4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one

C19H21ClFN3O2 — CID 91916901

IUPAC4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1CC(c2noc(Cc3c(F)cccc3Cl)n2)CN1C1CCCCC1
InChIInChI=1S/C19H21ClFN3O2/c20-15-7-4-8-16(21)14(15)10-17-22-19(23-26-17)12-9-18(25)24(11-12)13-5-2-1-3-6-13/h4,7-8,12-13H,1-3,5-6,9-11H2
InChIKeyLVEOEVZXDYUOTB-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.10
Rot. Bonds4

About 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one

4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 91916901) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one
PubChem CID91916901
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Name4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1CC(c2noc(Cc3c(F)cccc3Cl)n2)CN1C1CCCCC1
InChIInChI=1S/C19H21ClFN3O2/c20-15-7-4-8-16(21)14(15)10-17-22-19(23-26-17)12-9-18(25)24(11-12)13-5-2-1-3-6-13/h4,7-8,12-13H,1-3,5-6,9-11H2
InChIKeyLVEOEVZXDYUOTB-UHFFFAOYSA-N
XLogP4.10
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one (CID 91916901) is 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one is O=C1CC(c2noc(Cc3c(F)cccc3Cl)n2)CN1C1CCCCC1.
What is the InChIKey of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is LVEOEVZXDYUOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c20-15-7-4-8-16(21)14(15)10-17-22-19(23-26-17)12-9-18(25)24(11-12)13-5-2-1-3-6-13/h4,7-8,12-13H,1-3,5-6,9-11H2.
What are the key properties of 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one?
4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 377.85 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 91916901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).